Dataset

TRANS ANETHOL.apt

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES C/C=C/C1=CC=C(OC)C=C1
InChI Key RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s250.d1450
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1450
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 1-methoxy-4-[(E)-prop-1-enyl]benzene
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 180.120377905106

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB15916 drugbank
    CHEBI:35616 chebi
    CHEMBL452630 chembl
    48599 surechembl
    637563 pubchem
    Q3JEK5DO4K fdasrs
    PD000888 probes_and_drugs
    TUTZAM CCDC
    154344 brenda
    19099 brenda
    Molport-002-507-189 molport
    The data in this table is sourced from UniChem at EBI.